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basic-function

This repository consists of basic functions for Crystal plasticity and EBSD.

cellular-automaton

Modelling solidification using CA

cellular_automata

liquid metals solidification using cellular automata method

crystal_plasticity

coding

crystal_plasticity-1

Crystal Plasticity (Python code)

crystaltoolkit

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules. It is also a suite of ready-made UI components to render Materials Project data using the Dash framework from Plotly.

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

dumpana

Automatically exported from code.google.com/p/dumpana

ebsd-analysis

This repository contains only codes related to EBSD plot from Mtex toolbox in Matlab environment. Mtex version 5.3 is required for the plot.

elasticpost

POST code for second order elastic constant

elate

ELATE: Elastic tensor analysis

esp-rsource

ESP-r source code

examples

MTEX Example Scripts

excimontec

Excimontec is an open-source lattice KMC simulation software package for modeling organic semiconductor materials and devices, such as OPVs, OLEDs, and more.

fc-taylor-simulation-in-mtex

ipymd

Analysis of Molecular Dynamics output in the IPython Notebook

kks-binary-solidification

Phase field model for binary solidification using Kim-Kim-Suzuki interface description

kmc-solute-diffusion-fcc

Kinetic Monte Carlo code to simulate solute diffusion in a multi-component FCC crystal

kmc_lattice

This package contains the general framework for three-dimensional lattice kinetic Monte Carlo simulations.

kmc_lattice_example

This object-oriented C++ software tool provides a simple demonstration of how to use the KMC_Lattice package to create a lattice kinetic Monte Carlo simulation. This example shows how to extend the base classes in the KMC_Lattice package to simulate exciton creation, diffusion, and decay in an organic semiconducting material.

lammps

Public development project of the LAMMPS MD software package

lkmc

Framework for developing lattice kinetic monte carlo (LKMC or KMC) simulations

lvthw

mapidoc

Public repo for Materials API documentation

mcdif

Monte Carlo based alghoritms used to simulate thermodynamic and kinetic properties of the alloys

mmsp

The Mesoscale Microstructure Simulation Project

multiscale-kmc

Kinetic Monte Carlo with multiple time scales and sensitivity analysis

phasefield

PRISMS Finite Element Phase Field Code

score

MPI-parallelized cellular automaton ensemble model for the simulation of primary recrystallization phenomena in 3D